MMsINC Database Search


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MMsINC code: MMs00771485

Type: Neutral
Formula: C₁₉H₁₄N₂O₇

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C19H14N2O7/c22-15-5-6-16(23)21(15)14-3-1-10(2-4-14)17(24)20-13-8-11(18(25)26)7-12(9-13)19(27)28/h1-4,7-9H,5-6H2,(H,20,24)(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0199 kcal/mol

Physical Properties
Molecular Weight: 382.328 g/mol	logS: -3.68976	SlogP: 1.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0257382	Sterimol/B1: 3.373	Sterimol/B2: 3.72981	Sterimol/B3: 4.6113
Sterimol/B4: 6.76161	Sterimol/L: 18.1795

Surface and Volume Properties
Accessible surface: 609.335	Positive charged surface: 323.809	Negative charged surface: 285.526	Volume: 323.875
Hydrophobic surface: 303.968	Hydrophilic surface: 305.367

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00771486
CHEMBRIDGE-ZINC04551658